USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 134 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 17 THR OG1 : rot -1:sc= 0.505 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -39:sc= 0.614 USER MOD ----------------------------------------------------------------- ATOM 200 N PHE A 14 -16.868 0.555 -19.235 1.00 0.00 N ATOM 201 CA PHE A 14 -15.458 0.665 -18.760 1.00 0.00 C ATOM 202 C PHE A 14 -14.547 1.521 -19.703 1.00 0.00 C ATOM 203 O PHE A 14 -13.912 2.449 -19.198 1.00 0.00 O ATOM 204 CB PHE A 14 -14.895 -0.751 -18.428 1.00 0.00 C ATOM 205 CG PHE A 14 -13.444 -0.785 -17.911 1.00 0.00 C ATOM 206 CD1 PHE A 14 -13.155 -0.415 -16.594 1.00 0.00 C ATOM 207 CD2 PHE A 14 -12.396 -1.126 -18.776 1.00 0.00 C ATOM 208 CE1 PHE A 14 -11.835 -0.367 -16.152 1.00 0.00 C ATOM 209 CE2 PHE A 14 -11.077 -1.078 -18.330 1.00 0.00 C ATOM 210 CZ PHE A 14 -10.797 -0.696 -17.020 1.00 0.00 C ATOM 0 HA PHE A 14 -15.455 1.236 -17.831 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -15.539 -1.213 -17.680 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -14.957 -1.367 -19.325 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -13.958 -0.165 -15.917 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -12.611 -1.427 -19.791 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.616 -0.074 -15.136 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -10.271 -1.337 -19.000 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.774 -0.655 -16.677 1.00 0.00 H new ATOM 220 N GLY A 15 -14.513 1.262 -21.029 1.00 0.00 N ATOM 221 CA GLY A 15 -13.840 2.167 -22.009 1.00 0.00 C ATOM 222 C GLY A 15 -14.285 3.654 -22.024 1.00 0.00 C ATOM 223 O GLY A 15 -13.429 4.538 -22.077 1.00 0.00 O ATOM 0 H GLY A 15 -14.940 0.438 -21.452 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.768 2.137 -21.815 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -13.995 1.758 -23.008 1.00 0.00 H new ATOM 227 N ASN A 16 -15.603 3.915 -21.930 1.00 0.00 N ATOM 228 CA ASN A 16 -16.167 5.282 -21.724 1.00 0.00 C ATOM 229 C ASN A 16 -15.709 6.022 -20.425 1.00 0.00 C ATOM 230 O ASN A 16 -15.433 7.223 -20.499 1.00 0.00 O ATOM 231 CB ASN A 16 -17.724 5.222 -21.776 1.00 0.00 C ATOM 232 CG ASN A 16 -18.373 4.812 -23.117 1.00 0.00 C ATOM 233 OD1 ASN A 16 -17.805 4.963 -24.199 1.00 0.00 O ATOM 234 ND2 ASN A 16 -19.593 4.298 -23.069 1.00 0.00 N ATOM 0 H ASN A 16 -16.316 3.189 -21.994 1.00 0.00 H new ATOM 0 HA ASN A 16 -15.760 5.878 -22.541 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -18.060 4.522 -21.011 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -18.109 6.204 -21.501 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -20.066 4.025 -23.931 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -20.060 4.175 -22.170 1.00 0.00 H new ATOM 241 N THR A 17 -15.622 5.334 -19.264 1.00 0.00 N ATOM 242 CA THR A 17 -15.171 5.944 -17.979 1.00 0.00 C ATOM 243 C THR A 17 -13.686 6.398 -17.986 1.00 0.00 C ATOM 244 O THR A 17 -13.460 7.589 -17.766 1.00 0.00 O ATOM 245 CB THR A 17 -15.497 5.082 -16.725 1.00 0.00 C ATOM 246 OG1 THR A 17 -15.028 3.744 -16.866 1.00 0.00 O ATOM 247 CG2 THR A 17 -16.988 5.055 -16.372 1.00 0.00 C ATOM 0 H THR A 17 -15.860 4.345 -19.185 1.00 0.00 H new ATOM 0 HA THR A 17 -15.772 6.850 -17.898 1.00 0.00 H new ATOM 0 HB THR A 17 -14.970 5.571 -15.906 1.00 0.00 H new ATOM 0 HG1 THR A 17 -14.607 3.636 -17.744 1.00 0.00 H new ATOM 0 HG21 THR A 17 -17.142 4.436 -15.488 1.00 0.00 H new ATOM 0 HG22 THR A 17 -17.332 6.069 -16.169 1.00 0.00 H new ATOM 0 HG23 THR A 17 -17.552 4.641 -17.208 1.00 0.00 H new ATOM 255 N LEU A 18 -12.695 5.509 -18.241 1.00 0.00 N ATOM 256 CA LEU A 18 -11.259 5.928 -18.317 1.00 0.00 C ATOM 257 C LEU A 18 -10.757 6.684 -19.593 1.00 0.00 C ATOM 258 O LEU A 18 -9.619 7.161 -19.611 1.00 0.00 O ATOM 259 CB LEU A 18 -10.299 4.813 -17.805 1.00 0.00 C ATOM 260 CG LEU A 18 -9.764 3.741 -18.800 1.00 0.00 C ATOM 261 CD1 LEU A 18 -8.691 2.867 -18.120 1.00 0.00 C ATOM 262 CD2 LEU A 18 -10.864 2.840 -19.387 1.00 0.00 C ATOM 0 H LEU A 18 -12.851 4.513 -18.396 1.00 0.00 H new ATOM 0 HA LEU A 18 -11.224 6.758 -17.612 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.434 5.306 -17.361 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.812 4.285 -17.001 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.331 4.295 -19.633 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.326 2.122 -18.828 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.862 3.496 -17.795 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.125 2.364 -17.256 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.417 2.118 -20.071 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.369 2.310 -18.580 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -11.586 3.452 -19.927 1.00 0.00 H new ATOM 274 N GLU A 19 -11.623 6.854 -20.603 1.00 0.00 N ATOM 275 CA GLU A 19 -11.456 7.875 -21.673 1.00 0.00 C ATOM 276 C GLU A 19 -11.804 9.316 -21.183 1.00 0.00 C ATOM 277 O GLU A 19 -10.971 10.213 -21.335 1.00 0.00 O ATOM 278 CB GLU A 19 -12.235 7.436 -22.942 1.00 0.00 C ATOM 279 CG GLU A 19 -12.105 8.328 -24.199 1.00 0.00 C ATOM 280 CD GLU A 19 -10.686 8.415 -24.775 1.00 0.00 C ATOM 281 OE1 GLU A 19 -10.301 7.532 -25.572 1.00 0.00 O ATOM 282 OE2 GLU A 19 -9.952 9.367 -24.429 1.00 0.00 O ATOM 0 H GLU A 19 -12.466 6.290 -20.710 1.00 0.00 H new ATOM 0 HA GLU A 19 -10.402 7.933 -21.944 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.909 6.430 -23.207 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -13.292 7.370 -22.683 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -12.774 7.946 -24.970 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -12.445 9.334 -23.952 1.00 0.00 H new ATOM 289 N ASP A 20 -12.997 9.529 -20.581 1.00 0.00 N ATOM 290 CA ASP A 20 -13.358 10.800 -19.892 1.00 0.00 C ATOM 291 C ASP A 20 -12.427 11.193 -18.696 1.00 0.00 C ATOM 292 O ASP A 20 -12.056 12.364 -18.605 1.00 0.00 O ATOM 293 CB ASP A 20 -14.857 10.719 -19.487 1.00 0.00 C ATOM 294 CG ASP A 20 -15.471 12.043 -19.006 1.00 0.00 C ATOM 295 OD1 ASP A 20 -15.890 12.859 -19.855 1.00 0.00 O ATOM 296 OD2 ASP A 20 -15.527 12.271 -17.777 1.00 0.00 O ATOM 0 H ASP A 20 -13.738 8.829 -20.557 1.00 0.00 H new ATOM 0 HA ASP A 20 -13.199 11.618 -20.595 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -15.430 10.359 -20.342 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.965 9.977 -18.696 1.00 0.00 H new ATOM 301 N LYS A 21 -12.038 10.244 -17.815 1.00 0.00 N ATOM 302 CA LYS A 21 -11.043 10.489 -16.731 1.00 0.00 C ATOM 303 C LYS A 21 -9.599 10.847 -17.215 1.00 0.00 C ATOM 304 O LYS A 21 -8.987 11.738 -16.623 1.00 0.00 O ATOM 305 CB LYS A 21 -11.042 9.285 -15.745 1.00 0.00 C ATOM 306 CG LYS A 21 -10.384 9.533 -14.367 1.00 0.00 C ATOM 307 CD LYS A 21 -11.157 10.508 -13.449 1.00 0.00 C ATOM 308 CE LYS A 21 -10.503 10.759 -12.078 1.00 0.00 C ATOM 309 NZ LYS A 21 -9.279 11.581 -12.160 1.00 0.00 N ATOM 0 H LYS A 21 -12.399 9.290 -17.830 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.370 11.393 -16.218 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.074 8.975 -15.581 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.531 8.450 -16.224 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.278 8.578 -13.853 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.379 9.923 -14.524 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.265 11.462 -13.965 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.162 10.116 -13.290 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.222 11.253 -11.425 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.260 9.801 -11.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.886 11.715 -11.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.578 11.101 -12.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.510 12.508 -12.572 1.00 0.00 H new ATOM 323 N ALA A 22 -9.067 10.192 -18.269 1.00 0.00 N ATOM 324 CA ALA A 22 -7.790 10.605 -18.920 1.00 0.00 C ATOM 325 C ALA A 22 -7.802 12.006 -19.602 1.00 0.00 C ATOM 326 O ALA A 22 -6.845 12.759 -19.418 1.00 0.00 O ATOM 327 CB ALA A 22 -7.357 9.518 -19.918 1.00 0.00 C ATOM 0 H ALA A 22 -9.499 9.371 -18.694 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.066 10.710 -18.112 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.424 9.815 -20.397 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.210 8.576 -19.389 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.130 9.392 -20.676 1.00 0.00 H new ATOM 333 N ARG A 23 -8.873 12.371 -20.340 1.00 0.00 N ATOM 334 CA ARG A 23 -9.102 13.759 -20.838 1.00 0.00 C ATOM 335 C ARG A 23 -9.206 14.855 -19.720 1.00 0.00 C ATOM 336 O ARG A 23 -8.591 15.916 -19.858 1.00 0.00 O ATOM 337 CB ARG A 23 -10.345 13.727 -21.770 1.00 0.00 C ATOM 338 CG ARG A 23 -10.530 14.992 -22.634 1.00 0.00 C ATOM 339 CD ARG A 23 -11.752 14.898 -23.565 1.00 0.00 C ATOM 340 NE ARG A 23 -11.876 16.109 -24.414 1.00 0.00 N ATOM 341 CZ ARG A 23 -12.893 16.338 -25.267 1.00 0.00 C ATOM 342 NH1 ARG A 23 -13.919 15.507 -25.444 1.00 0.00 N ATOM 343 NH2 ARG A 23 -12.872 17.455 -25.972 1.00 0.00 N ATOM 0 H ARG A 23 -9.607 11.717 -20.611 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.217 14.072 -21.392 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.268 12.861 -22.428 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -11.237 13.585 -21.160 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.639 15.859 -21.983 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.633 15.153 -23.232 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.663 14.015 -24.198 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.657 14.774 -22.970 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.142 16.815 -24.347 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.966 14.636 -24.916 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.657 15.742 -26.107 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.101 18.113 -25.861 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.627 17.659 -26.627 1.00 0.00 H new ATOM 357 N GLU A 24 -9.934 14.578 -18.615 1.00 0.00 N ATOM 358 CA GLU A 24 -9.915 15.400 -17.371 1.00 0.00 C ATOM 359 C GLU A 24 -8.500 15.602 -16.736 1.00 0.00 C ATOM 360 O GLU A 24 -8.167 16.733 -16.382 1.00 0.00 O ATOM 361 CB GLU A 24 -10.926 14.764 -16.374 1.00 0.00 C ATOM 362 CG GLU A 24 -11.247 15.606 -15.120 1.00 0.00 C ATOM 363 CD GLU A 24 -12.181 14.880 -14.150 1.00 0.00 C ATOM 364 OE1 GLU A 24 -13.418 15.004 -14.293 1.00 0.00 O ATOM 365 OE2 GLU A 24 -11.684 14.179 -13.241 1.00 0.00 O ATOM 0 H GLU A 24 -10.558 13.773 -18.555 1.00 0.00 H new ATOM 0 HA GLU A 24 -10.211 16.416 -17.631 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -11.857 14.567 -16.905 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -10.533 13.800 -16.051 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.318 15.856 -14.607 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.705 16.547 -15.425 1.00 0.00 H new ATOM 372 N LEU A 25 -7.672 14.544 -16.615 1.00 0.00 N ATOM 373 CA LEU A 25 -6.263 14.657 -16.138 1.00 0.00 C ATOM 374 C LEU A 25 -5.296 15.433 -17.087 1.00 0.00 C ATOM 375 O LEU A 25 -4.471 16.195 -16.585 1.00 0.00 O ATOM 376 CB LEU A 25 -5.703 13.242 -15.808 1.00 0.00 C ATOM 377 CG LEU A 25 -6.329 12.522 -14.577 1.00 0.00 C ATOM 378 CD1 LEU A 25 -6.002 11.018 -14.599 1.00 0.00 C ATOM 379 CD2 LEU A 25 -5.886 13.143 -13.235 1.00 0.00 C ATOM 0 H LEU A 25 -7.951 13.590 -16.842 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.306 15.270 -15.238 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.841 12.607 -16.683 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.629 13.329 -15.644 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.408 12.657 -14.654 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.449 10.536 -13.730 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.404 10.572 -15.509 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.921 10.880 -14.574 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.353 12.602 -12.412 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.802 13.077 -13.144 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.190 14.189 -13.200 1.00 0.00 H new ATOM 391 N ILE A 26 -5.406 15.277 -18.424 1.00 0.00 N ATOM 392 CA ILE A 26 -4.604 16.045 -19.433 1.00 0.00 C ATOM 393 C ILE A 26 -4.863 17.594 -19.403 1.00 0.00 C ATOM 394 O ILE A 26 -3.911 18.345 -19.617 1.00 0.00 O ATOM 395 CB ILE A 26 -4.767 15.383 -20.849 1.00 0.00 C ATOM 396 CG1 ILE A 26 -4.116 13.962 -20.882 1.00 0.00 C ATOM 397 CG2 ILE A 26 -4.184 16.220 -22.022 1.00 0.00 C ATOM 398 CD1 ILE A 26 -4.582 13.053 -22.021 1.00 0.00 C ATOM 0 H ILE A 26 -6.054 14.614 -18.848 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.551 15.976 -19.159 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.845 15.322 -21.000 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.034 14.078 -20.952 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.323 13.464 -19.935 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.340 15.689 -22.961 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.686 17.186 -22.064 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.116 16.373 -21.865 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.071 12.093 -21.953 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.658 12.897 -21.945 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.350 13.521 -22.978 1.00 0.00 H new ATOM 410 N SER A 27 -6.092 18.088 -19.136 1.00 0.00 N ATOM 411 CA SER A 27 -6.336 19.541 -18.875 1.00 0.00 C ATOM 412 C SER A 27 -5.549 20.176 -17.676 1.00 0.00 C ATOM 413 O SER A 27 -5.048 21.295 -17.821 1.00 0.00 O ATOM 414 CB SER A 27 -7.852 19.831 -18.811 1.00 0.00 C ATOM 415 OG SER A 27 -8.472 19.226 -17.684 1.00 0.00 O ATOM 0 H SER A 27 -6.933 17.512 -19.094 1.00 0.00 H new ATOM 0 HA SER A 27 -5.905 20.056 -19.734 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.012 20.909 -18.775 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.327 19.468 -19.722 1.00 0.00 H new ATOM 0 HG SER A 27 -8.090 18.335 -17.540 1.00 0.00 H new ATOM 421 N ARG A 28 -5.395 19.465 -16.536 1.00 0.00 N ATOM 422 CA ARG A 28 -4.468 19.867 -15.434 1.00 0.00 C ATOM 423 C ARG A 28 -2.950 19.688 -15.785 1.00 0.00 C ATOM 424 O ARG A 28 -2.160 20.609 -15.562 1.00 0.00 O ATOM 425 CB ARG A 28 -4.783 19.112 -14.106 1.00 0.00 C ATOM 426 CG ARG A 28 -6.137 19.384 -13.407 1.00 0.00 C ATOM 427 CD ARG A 28 -7.313 18.538 -13.929 1.00 0.00 C ATOM 428 NE ARG A 28 -8.530 18.726 -13.099 1.00 0.00 N ATOM 429 CZ ARG A 28 -9.776 18.932 -13.573 1.00 0.00 C ATOM 430 NH1 ARG A 28 -10.077 19.053 -14.863 1.00 0.00 N ATOM 431 NH2 ARG A 28 -10.761 19.024 -12.699 1.00 0.00 N ATOM 0 H ARG A 28 -5.903 18.601 -16.347 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.648 20.934 -15.299 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.724 18.043 -14.310 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.990 19.345 -13.396 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.022 19.201 -12.339 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.386 20.439 -13.525 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.530 18.812 -14.961 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.032 17.485 -13.931 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.414 18.697 -12.086 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.341 18.991 -15.566 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.044 19.208 -15.149 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.567 18.940 -11.701 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.716 19.180 -13.021 1.00 0.00 H new ATOM 445 N ILE A 29 -2.557 18.507 -16.307 1.00 0.00 N ATOM 446 CA ILE A 29 -1.144 18.124 -16.594 1.00 0.00 C ATOM 447 C ILE A 29 -0.608 18.888 -17.842 1.00 0.00 C ATOM 448 O ILE A 29 0.199 19.813 -17.705 1.00 0.00 O ATOM 449 CB ILE A 29 -1.059 16.551 -16.621 1.00 0.00 C ATOM 450 CG1 ILE A 29 -1.369 15.871 -15.252 1.00 0.00 C ATOM 451 CG2 ILE A 29 0.256 15.965 -17.192 1.00 0.00 C ATOM 452 CD1 ILE A 29 -0.531 16.330 -14.050 1.00 0.00 C ATOM 0 H ILE A 29 -3.222 17.772 -16.549 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.456 18.439 -15.810 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.855 16.305 -17.324 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.420 16.040 -15.018 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.237 14.795 -15.368 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.211 14.876 -17.165 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.386 16.298 -18.222 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.098 16.308 -16.591 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.842 15.784 -13.160 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.523 16.135 -14.246 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.679 17.398 -13.890 1.00 0.00 H new